N-[1-[[(2R)-1-[[(1S,3R)-3-[(2-aminocyclohexyl)carbamoyl]cyclopentyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide

C36H45N5O4S — CID 10189665

IUPACN-[1-[[(2R)-1-[[(1S,3R)-3-[(2-aminocyclohexyl)carbamoyl]cyclopentyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
SMILESNC1CCCCC1NC(=O)[C@@H]1CC[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)C2(NC(=O)c3cc4ccccc4s3)CCCC2)C1
InChIInChI=1S/C36H45N5O4S/c37-27-13-5-6-14-28(27)39-32(42)25-16-17-26(21-25)38-33(43)29(20-23-10-2-1-3-11-23)40-35(45)36(18-8-9-19-36)41-34(44)31-22-24-12-4-7-15-30(24)46-31/h1-4,7,10-12,15,22,25-29H,5-6,8-9,13-14,16-21,37H2,(H,38,43)(H,39,42)(H,40,45)(H,41,44)/t25-,26+,27?,28?,29-/m1/s1
InChIKeyMCJKSDPNGKQFCQ-CARBPKPPSA-N
MW643.85 g/mol
LogP4.34
Rot. Bonds10

About N-[1-[[(2R)-1-[[(1S,3R)-3-[(2-aminocyclohexyl)carbamoyl]cyclopentyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide

N-[1-[[(2R)-1-[[(1S,3R)-3-[(2-aminocyclohexyl)carbamoyl]cyclopentyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide (PubChem CID 10189665) has the molecular formula C36H45N5O4S and a molecular weight of 643.85 g/mol. Its IUPAC name is N-[1-[[(2R)-1-[[(1S,3R)-3-[(2-aminocyclohexyl)carbamoyl]cyclopentyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[[(2R)-1-[[(1S,3R)-3-[(2-aminocyclohexyl)carbamoyl]cyclopentyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
PubChem CID10189665
Molecular FormulaC36H45N5O4S
Molecular Weight643.85 g/mol
Exact Mass643.32
IUPAC NameN-[1-[[(2R)-1-[[(1S,3R)-3-[(2-aminocyclohexyl)carbamoyl]cyclopentyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
SMILESNC1CCCCC1NC(=O)[C@@H]1CC[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)C2(NC(=O)c3cc4ccccc4s3)CCCC2)C1
InChIInChI=1S/C36H45N5O4S/c37-27-13-5-6-14-28(27)39-32(42)25-16-17-26(21-25)38-33(43)29(20-23-10-2-1-3-11-23)40-35(45)36(18-8-9-19-36)41-34(44)31-22-24-12-4-7-15-30(24)46-31/h1-4,7,10-12,15,22,25-29H,5-6,8-9,13-14,16-21,37H2,(H,38,43)(H,39,42)(H,40,45)(H,41,44)/t25-,26+,27?,28?,29-/m1/s1
InChIKeyMCJKSDPNGKQFCQ-CARBPKPPSA-N
XLogP4.34
TPSA142.42 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.85
LogP ≤ 54.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze N-[1-[[(2R)-1-[[(1S,3R)-3-[(2-aminocyclohexyl)carbamoyl]cyclopentyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[(2R)-1-[[(1S,3R)-3-[(2-aminocyclohexyl)carbamoyl]cyclopentyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[1-[[(2R)-1-[[(1S,3R)-3-[(2-aminocyclohexyl)carbamoyl]cyclopentyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide (CID 10189665) is N-[1-[[(2R)-1-[[(1S,3R)-3-[(2-aminocyclohexyl)carbamoyl]cyclopentyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[1-[[(2R)-1-[[(1S,3R)-3-[(2-aminocyclohexyl)carbamoyl]cyclopentyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[1-[[(2R)-1-[[(1S,3R)-3-[(2-aminocyclohexyl)carbamoyl]cyclopentyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide is NC1CCCCC1NC(=O)[C@@H]1CC[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)C2(NC(=O)c3cc4ccccc4s3)CCCC2)C1.
What is the InChIKey of N-[1-[[(2R)-1-[[(1S,3R)-3-[(2-aminocyclohexyl)carbamoyl]cyclopentyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?
The InChIKey is MCJKSDPNGKQFCQ-CARBPKPPSA-N. The full InChI is InChI=1S/C36H45N5O4S/c37-27-13-5-6-14-28(27)39-32(42)25-16-17-26(21-25)38-33(43)29(20-23-10-2-1-3-11-23)40-35(45)36(18-8-9-19-36)41-34(44)31-22-24-12-4-7-15-30(24)46-31/h1-4,7,10-12,15,22,25-29H,5-6,8-9,13-14,16-21,37H2,(H,38,43)(H,39,42)(H,40,45)(H,41,44)/t25-,26+,27?,28?,29-/m1/s1.
What are the key properties of N-[1-[[(2R)-1-[[(1S,3R)-3-[(2-aminocyclohexyl)carbamoyl]cyclopentyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?
N-[1-[[(2R)-1-[[(1S,3R)-3-[(2-aminocyclohexyl)carbamoyl]cyclopentyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide has a molecular weight of 643.85 g/mol, XLogP of 4.34, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(2R)-1-[[(1S,3R)-3-[(2-aminocyclohexyl)carbamoyl]cyclopentyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 10189665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).